return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for SiCl3CH3 (methyltrichlorosilane) 1A1 C3V

1910171554
InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3 INChIKey=JLUFWMXJHAVVNN-UHFFFAOYSA-N

CCD/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2584   0.0000 0.0000 0.2584
C2 0.0000 0.0000 2.1067   0.0000 0.0000 2.1067
Cl3 0.0000 1.9171 -0.4646   0.0000 1.9171 -0.4646
Cl4 1.6603 -0.9586 -0.4646   1.6603 -0.9586 -0.4646
Cl5 -1.6603 -0.9586 -0.4646   -1.6603 -0.9586 -0.4646
H6 0.0000 -1.0248 2.4784   0.0000 -1.0248 2.4784
H7 0.8875 0.5124 2.4784   0.8875 0.5124 2.4784
H8 -0.8875 0.5124 2.4784   -0.8875 0.5124 2.4784
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8483 2.0489 2.0489 2.0489 2.4451 2.4451 2.4451
C2 1.8483 3.2073 3.2073 3.2073 1.0902 1.0902 1.0902
Cl3 2.0489 3.2073 3.3206 3.3206 4.1613 3.3796 3.3796
Cl4 2.0489 3.2073 3.3206 3.3206 3.3796 3.3796 4.1613
Cl5 2.0489 3.2073 3.3206 3.3206 3.3796 4.1613 3.3796
H6 2.4451 1.0902 4.1613 3.3796 3.3796 1.7750 1.7750
H7 2.4451 1.0902 3.3796 3.3796 4.1613 1.7750 1.7751
H8 2.4451 1.0902 3.3796 4.1613 3.3796 1.7750 1.7751
Maximum atom distance is 4.1613Å between atoms Cl4 and H8.
picture of methyltrichlorosilane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 Si1 Cl3 110.662 C2 Si1 Cl4 110.662
C2 Si1 Cl5 110.662 Cl3 Si1 Cl4 108.255
Cl3 Si1 Cl5 108.255 Cl4 Si1 Cl5 108.255
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 109.937 Si1 C2 H7 109.937
Si1 C2 H8 109.937 H6 C2 H7 109.001
H6 C2 H8 109.001 H7 C2 H8 109.001

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.